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#$Date: 2016-03-26 22:34:52 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180511 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/80/7218015.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7218015
loop_
_publ_author_name
'Banerjee, Subarna'
'Rajakannu, Palanisamy'
'Butcher, Raymond J.'
'Murugavel, Ramaswamy'
_publ_section_title
;
 Auxiliary ligand-aided tuning of aggregation of transition metal
 benzoates: isolation of four different types of coordination polymers
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              8429
_journal_paper_doi               10.1039/C4CE01043D
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C32 H32 Mn N2 O5'
_chemical_formula_sum            'C32 H32 Mn N2 O5'
_chemical_formula_weight         579.54
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           80
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw'
_symmetry_space_group_name_H-M   'I 41'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.2631(3)
_cell_length_b                   20.2631(3)
_cell_length_c                   13.8155(5)
_cell_measurement_reflns_used    6536
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      1.78
_cell_volume                     5672.6(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'STOE AED2 four circle diffractometer'
_diffrn_measurement_method       'profile fitted theta omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29272
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_T_max  0.8623
_exptl_absorpt_correction_T_min  0.8223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Flack H D (1983), Acta Cryst. A39, 876-881'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.008(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         6536
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0341P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0631
_reflns_number_gt                6021
_reflns_number_total             6536
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7217056
_cod_data_source_file            c4ce01043d3.cif
_cod_data_source_block           sg
_cod_original_sg_symbol_H-M      I41
_cod_database_code               7218015
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
Mn1 Mn 0.349055(11) 0.367178(11) 0.783541(16) 0.01614(6) Uani 1 1 d
O1 O 0.41848(6) 0.37910(6) 0.67217(9) 0.0262(3) Uani 1 1 d
O2 O 0.42000(8) 0.27624(7) 0.61515(10) 0.0393(4) Uani 1 1 d
O3 O 0.26516(6) 0.38900(5) 0.68894(8) 0.0204(2) Uani 1 1 d
O4 O 0.42991(6) 0.32879(6) 0.87999(8) 0.0211(2) Uani 1 1 d
O5 O 0.33074(7) 0.26066(6) 0.75730(11) 0.0226(3) Uani 1 1 d
N1 N 0.29625(6) 0.37716(7) 0.92578(10) 0.0180(3) Uani 1 1 d
N2 N 0.37705(6) 0.46699(7) 0.84068(10) 0.0185(3) Uani 1 1 d
C1 C 0.43787(9) 0.33494(9) 0.61430(13) 0.0256(4) Uani 1 1 d
C2 C 0.48583(9) 0.35689(9) 0.53725(15) 0.0288(4) Uani 1 1 d
C3 C 0.46280(10) 0.39458(10) 0.46076(14) 0.0321(4) Uani 1 1 d
C4 C 0.50687(12) 0.41411(11) 0.38827(16) 0.0402(5) Uani 1 1 d
C5 C 0.57306(12) 0.39770(12) 0.39247(16) 0.0462(6) Uani 1 1 d
C6 C 0.59451(12) 0.36018(13) 0.46940(17) 0.0463(6) Uani 1 1 d
C7 C 0.55238(10) 0.33886(11) 0.54298(15) 0.0382(5) Uani 1 1 d
C8 C 0.39220(12) 0.41624(12) 0.45352(16) 0.0393(5) Uani 1 1 d
C9 C 0.61985(15) 0.42349(17) 0.3160(2) 0.0611(9) Uani 1 1 d
C10 C 0.57768(14) 0.30030(15) 0.6273(2) 0.0513(6) Uani 1 1 d
C11 C 0.21978(8) 0.43211(8) 0.68571(11) 0.0173(3) Uani 1 1 d
C12 C 0.22501(8) 0.49170(8) 0.75090(12) 0.0180(3) Uani 1 1 d
C13 C 0.19020(8) 0.49411(8) 0.83792(12) 0.0203(3) Uani 1 1 d
C14 C 0.19724(9) 0.54976(9) 0.89659(13) 0.0251(4) Uani 1 1 d
C15 C 0.23579(9) 0.60283(9) 0.86833(14) 0.0273(4) Uani 1 1 d
C16 C 0.26784(8) 0.59983(8) 0.77922(15) 0.0271(4) Uani 1 1 d
C17 C 0.26377(8) 0.54482(8) 0.72034(12) 0.0223(3) Uani 1 1 d
C18 C 0.14456(9) 0.43929(10) 0.86716(14) 0.0272(4) Uani 1 1 d
C19 C 0.24272(13) 0.66314(11) 0.9318(2) 0.0420(5) Uani 1 1 d
C20 C 0.29976(12) 0.54213(12) 0.62615(15) 0.0344(5) Uani 1 1 d
C21 C 0.25940(8) 0.33186(9) 0.96859(13) 0.0222(3) Uani 1 1 d
C22 C 0.23314(9) 0.33997(9) 1.06139(13) 0.0270(4) Uani 1 1 d
C23 C 0.24681(9) 0.39667(10) 1.11116(13) 0.0281(4) Uani 1 1 d
C24 C 0.28533(9) 0.44576(9) 1.06821(12) 0.0237(4) Uani 1 1 d
C25 C 0.30975(8) 0.43369(8) 0.97449(11) 0.0187(3) Uani 1 1 d
C26 C 0.30123(10) 0.50706(10) 1.11461(14) 0.0318(4) Uani 1 1 d
C27 C 0.34056(10) 0.55160(10) 1.07215(14) 0.0321(4) Uani 1 1 d
C28 C 0.36839(9) 0.53964(9) 0.97884(12) 0.0248(4) Uani 1 1 d
C29 C 0.35253(8) 0.48124(8) 0.92935(12) 0.0191(3) Uani 1 1 d
C30 C 0.41271(9) 0.58339(9) 0.93361(15) 0.0293(4) Uani 1 1 d
C31 C 0.43816(9) 0.56818(9) 0.84535(14) 0.0281(4) Uani 1 1 d
C32 C 0.41858(8) 0.50933(8) 0.80049(13) 0.0228(3) Uani 1 1 d
H4A H 0.4901(11) 0.4395(11) 0.3367(17) 0.034(6) Uiso 1 1 d
H5A H 0.3563(12) 0.2558(12) 0.7177(19) 0.039(7) Uiso 1 1 d
H5B H 0.3463(11) 0.2465(11) 0.8081(18) 0.034(6) Uiso 1 1 d
H6A H 0.6359(13) 0.3504(13) 0.473(2) 0.051(8) Uiso 1 1 d
H8A H 0.3880(11) 0.4629(13) 0.4811(16) 0.040(6) Uiso 1 1 d
H8B H 0.3644(16) 0.3900(17) 0.483(3) 0.083(10) Uiso 1 1 d
H8C H 0.3737(13) 0.4140(13) 0.382(2) 0.059(8) Uiso 1 1 d
H9A H 0.5865(16) 0.4446(16) 0.252(3) 0.084(10) Uiso 1 1 d
H9B H 0.6459(13) 0.4638(13) 0.346(2) 0.054(7) Uiso 1 1 d
H9C H 0.6506(13) 0.3868(13) 0.3087(18) 0.047(7) Uiso 1 1 d
H10A H 0.5480(12) 0.2688(11) 0.6439(16) 0.038(6) Uiso 1 1 d
H10B H 0.5791(14) 0.3275(13) 0.686(2) 0.064(8) Uiso 1 1 d
H10C H 0.6239(16) 0.2862(15) 0.615(3) 0.076(9) Uiso 1 1 d
H14 H 0.1766(9) 0.5519(9) 0.9612(13) 0.015(4) Uiso 1 1 d
H16 H 0.2965(11) 0.6355(11) 0.7556(16) 0.037(6) Uiso 1 1 d
H18A H 0.1018(13) 0.4461(12) 0.8355(19) 0.050(7) Uiso 1 1 d
H18B H 0.1401(11) 0.4353(11) 0.9391(18) 0.039(6) Uiso 1 1 d
H18C H 0.1576(11) 0.3934(12) 0.8430(16) 0.040(6) Uiso 1 1 d
H19A H 0.2100(14) 0.6943(14) 0.921(2) 0.063(8) Uiso 1 1 d
H19B H 0.2373(14) 0.6555(14) 0.996(3) 0.068(9) Uiso 1 1 d
H19C H 0.2861(16) 0.6815(15) 0.928(2) 0.073(9) Uiso 1 1 d
H20A H 0.3367(16) 0.5727(16) 0.620(2) 0.077(9) Uiso 1 1 d
H20B H 0.2738(14) 0.5293(14) 0.579(2) 0.056(7) Uiso 1 1 d
H20C H 0.3255(15) 0.5035(15) 0.622(2) 0.068(9) Uiso 1 1 d
H21 H 0.2508(9) 0.2939(9) 0.9301(13) 0.015(4) Uiso 1 1 d
H22 H 0.2071(10) 0.3057(10) 1.0909(15) 0.030(5) Uiso 1 1 d
H23 H 0.2311(11) 0.4030(11) 1.1726(17) 0.035(5) Uiso 1 1 d
H26 H 0.2814(13) 0.5134(13) 1.178(2) 0.061(8) Uiso 1 1 d
H27 H 0.3546(10) 0.5971(11) 1.1037(16) 0.034(6) Uiso 1 1 d
H30 H 0.4264(11) 0.6263(12) 0.9700(16) 0.040(6) Uiso 1 1 d
H31 H 0.4682(11) 0.5959(11) 0.8135(15) 0.035(6) Uiso 1 1 d
H32 H 0.4369(9) 0.4996(10) 0.7395(15) 0.023(5) Uiso 1 1 d
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
O1 Mn1 O3 93.41(5) .
O1 Mn1 O5 95.98(5) .
O3 Mn1 O5 88.23(5) .
O1 Mn1 N2 89.12(5) .
O3 Mn1 N2 102.96(5) .
O5 Mn1 N2 167.44(5) .
O1 Mn1 N1 161.83(5) .
O3 Mn1 N1 97.71(5) .
O5 Mn1 N1 98.67(5) .
N2 Mn1 N1 74.43(5) .
O1 Mn1 O4 89.19(5) .
O3 Mn1 O4 171.30(4) .
O5 Mn1 O4 83.24(5) .
N2 Mn1 O4 85.37(4) .
N1 Mn1 O4 81.95(5) .
C1 O1 Mn1 126.24(11) .
C11 O3 Mn1 136.27(10) .
C11 O4 Mn1 131.50(10) 8_454
Mn1 O5 H5A 97.4(19) .
Mn1 O5 H5B 97.8(16) .
H5A O5 H5B 108(2) .
C21 N1 C25 118.56(15) .
C21 N1 Mn1 126.69(12) .
C25 N1 Mn1 114.45(11) .
C32 N2 C29 118.35(14) .
C32 N2 Mn1 126.68(11) .
C29 N2 Mn1 114.70(11) .
O2 C1 O1 125.55(16) .
O2 C1 C2 118.45(15) .
O1 C1 C2 116.00(15) .
C3 C2 C7 120.79(18) .
C3 C2 C1 118.94(17) .
C7 C2 C1 120.27(19) .
C2 C3 C4 119.2(2) .
C2 C3 C8 122.26(17) .
C4 C3 C8 118.6(2) .
C5 C4 C3 121.4(2) .
C5 C4 H4A 120.8(13) .
C3 C4 H4A 117.8(14) .
C6 C5 C4 118.1(2) .
C6 C5 C9 122.1(3) .
C4 C5 C9 119.7(3) .
C5 C6 C7 122.7(2) .
C5 C6 H6A 118.2(19) .
C7 C6 H6A 119.1(19) .
C6 C7 C2 117.9(2) .
C6 C7 C10 121.3(2) .
C2 C7 C10 120.8(2) .
C3 C8 H8A 108.9(13) .
C3 C8 H8B 114(2) .
H8A C8 H8B 109(3) .
C3 C8 H8C 112.7(15) .
H8A C8 H8C 111.1(19) .
H8B C8 H8C 101(3) .
C5 C9 H9A 106.6(16) .
C5 C9 H9B 108.0(15) .
H9A C9 H9B 107(2) .
C5 C9 H9C 102.1(15) .
H9A C9 H9C 124(2) .
H9B C9 H9C 108(2) .
C7 C10 H10A 109.8(15) .
C7 C10 H10B 111.1(17) .
H10A C10 H10B 102(2) .
C7 C10 H10C 109.8(19) .
H10A C10 H10C 118(2) .
H10B C10 H10C 106(3) .
O4 C11 O3 124.57(15) 7_544
O4 C11 C12 116.81(14) 7_544
O3 C11 C12 118.59(14) .
C13 C12 C17 121.18(15) .
C13 C12 C11 120.43(14) .
C17 C12 C11 118.36(14) .
C12 C13 C14 118.49(16) .
C12 C13 C18 121.18(15) .
C14 C13 C18 120.30(16) .
C15 C14 C13 121.40(17) .
C15 C14 H14 117.4(10) .
C13 C14 H14 121.2(11) .
C14 C15 C16 118.56(16) .
C14 C15 C19 121.1(2) .
C16 C15 C19 120.33(19) .
C17 C16 C15 121.82(16) .
C17 C16 H16 115.7(13) .
C15 C16 H16 122.4(13) .
C16 C17 C12 118.47(16) .
C16 C17 C20 120.88(17) .
C12 C17 C20 120.65(16) .
C13 C18 H18A 108.7(15) .
C13 C18 H18B 112.5(13) .
H18A C18 H18B 112(2) .
C13 C18 H18C 115.2(13) .
H18A C18 H18C 102.1(19) .
H18B C18 H18C 105.9(18) .
C15 C19 H19A 112.7(18) .
C15 C19 H19B 114.8(19) .
H19A C19 H19B 101(2) .
C15 C19 H19C 111.8(18) .
H19A C19 H19C 113(2) .
H19B C19 H19C 103(3) .
C17 C20 H20A 115(2) .
C17 C20 H20B 111.7(17) .
H20A C20 H20B 126(3) .
C17 C20 H20C 111.0(19) .
H20A C20 H20C 96(2) .
H20B C20 H20C 92(2) .
N1 C21 C22 122.91(17) .
N1 C21 H21 114.5(11) .
C22 C21 H21 122.5(11) .
C23 C22 C21 118.89(17) .
C23 C22 H22 120.2(12) .
C21 C22 H22 120.8(12) .
C22 C23 C24 119.86(16) .
C22 C23 H23 121.0(14) .
C24 C23 H23 119.2(14) .
C23 C24 C25 117.61(16) .
C23 C24 C26 123.53(17) .
C25 C24 C26 118.86(17) .
N1 C25 C24 122.15(15) .
N1 C25 C29 118.18(14) .
C24 C25 C29 119.62(15) .
C27 C26 C24 121.43(18) .
C27 C26 H26 123.5(16) .
C24 C26 H26 115.1(16) .
C26 C27 C28 121.07(17) .
C26 C27 H27 124.5(12) .
C28 C27 H27 114.4(12) .
C29 C28 C30 117.42(16) .
C29 C28 C27 119.50(17) .
C30 C28 C27 123.07(17) .
N2 C29 C28 122.46(16) .
N2 C29 C25 118.09(15) .
C28 C29 C25 119.43(15) .
C31 C30 C28 119.82(17) .
C31 C30 H30 121.4(12) .
C28 C30 H30 118.7(12) .
C30 C31 C32 118.84(17) .
C30 C31 H31 122.0(13) .
C32 C31 H31 119.1(13) .
N2 C32 C31 123.09(17) .
N2 C32 H32 119.3(12) .
C31 C32 H32 117.6(12) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.0987(12) .
Mn1 O3 2.1895(11) .
Mn1 O5 2.2199(13) .
Mn1 N2 2.2440(13) .
Mn1 N1 2.2467(14) .
Mn1 O4 2.2505(12) .
O1 C1 1.263(2) .
O2 C1 1.243(2) .
O3 C11 1.2691(19) .
O4 C11 1.250(2) 8_454
O5 H5A 0.76(3) .
O5 H5B 0.82(3) .
N1 C21 1.323(2) .
N1 C25 1.356(2) .
N2 C32 1.324(2) .
N2 C29 1.353(2) .
C1 C2 1.508(2) .
C2 C3 1.385(3) .
C2 C7 1.399(3) .
C3 C4 1.399(3) .
C3 C8 1.500(3) .
C4 C5 1.383(4) .
C4 H4A 0.94(2) .
C5 C6 1.377(4) .
C5 C9 1.513(3) .
C6 C7 1.396(3) .
C6 H6A 0.86(3) .
C7 C10 1.493(4) .
C8 H8A 1.02(3) .
C8 H8B 0.88(4) .
C8 H8C 1.06(3) .
C9 H9A 1.19(4) .
C9 H9B 1.06(3) .
C9 H9C 0.97(3) .
C10 H10A 0.91(2) .
C10 H10B 0.98(3) .
C10 H10C 0.99(3) .
C11 O4 1.250(2) 7_544
C11 C12 1.510(2) .
C12 C13 1.395(2) .
C12 C17 1.398(2) .
C13 C14 1.396(2) .
C13 C18 1.501(3) .
C14 C15 1.385(3) .
C14 H14 0.987(18) .
C15 C16 1.393(3) .
C15 C19 1.511(3) .
C16 C17 1.382(2) .
C16 H16 0.98(2) .
C17 C20 1.493(3) .
C18 H18A 0.98(3) .
C18 H18B 1.00(2) .
C18 H18C 1.02(2) .
C19 H19A 0.93(3) .
C19 H19B 0.91(3) .
C19 H19C 0.96(3) .
C20 H20A 0.98(3) .
C20 H20B 0.88(3) .
C20 H20C 0.94(3) .
C21 C22 1.398(2) .
C21 H21 0.952(18) .
C22 C23 1.367(3) .
C22 H22 0.96(2) .
C23 C24 1.397(3) .
C23 H23 0.92(2) .
C24 C25 1.408(2) .
C24 C26 1.434(3) .
C25 C29 1.438(2) .
C26 C27 1.339(3) .
C26 H26 0.97(3) .
C27 C28 1.428(3) .
C27 H27 1.06(2) .
C28 C29 1.404(2) .
C28 C30 1.408(3) .
C30 C31 1.359(3) .
C30 H30 1.04(2) .
C31 C32 1.401(3) .
C31 H31 0.94(2) .
C32 H32 0.94(2) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O3 Mn1 O1 C1 -87.98(15) . .
O5 Mn1 O1 C1 0.59(15) . .
N2 Mn1 O1 C1 169.09(15) . .
N1 Mn1 O1 C1 144.24(17) . .
O4 Mn1 O1 C1 83.71(15) . .
O1 Mn1 O3 C11 -119.29(15) . .
O5 Mn1 O3 C11 144.82(16) . .
N2 Mn1 O3 C11 -29.41(16) . .
N1 Mn1 O3 C11 46.31(16) . .
O4 Mn1 O3 C11 133.5(3) . .
O1 Mn1 O4 C11 -134.77(14) . 8_454
O3 Mn1 O4 C11 -27.2(4) . 8_454
O5 Mn1 O4 C11 -38.65(14) . 8_454
N2 Mn1 O4 C11 136.05(14) . 8_454
N1 Mn1 O4 C11 61.15(14) . 8_454
O1 Mn1 N1 C21 -150.82(16) . .
O3 Mn1 N1 C21 81.95(14) . .
O5 Mn1 N1 C21 -7.43(14) . .
N2 Mn1 N1 C21 -176.68(14) . .
O4 Mn1 N1 C21 -89.28(14) . .
O1 Mn1 N1 C25 22.7(2) . .
O3 Mn1 N1 C25 -104.55(11) . .
O5 Mn1 N1 C25 166.07(11) . .
N2 Mn1 N1 C25 -3.18(10) . .
O4 Mn1 N1 C25 84.22(11) . .
O1 Mn1 N2 C32 4.88(13) . .
O3 Mn1 N2 C32 -88.42(13) . .
O5 Mn1 N2 C32 119.1(2) . .
N1 Mn1 N2 C32 177.06(14) . .
O4 Mn1 N2 C32 94.14(13) . .
O1 Mn1 N2 C29 -169.00(11) . .
O3 Mn1 N2 C29 97.70(11) . .
O5 Mn1 N2 C29 -54.8(3) . .
N1 Mn1 N2 C29 3.18(11) . .
O4 Mn1 N2 C29 -79.74(11) . .
Mn1 O1 C1 O2 -1.7(3) . .
Mn1 O1 C1 C2 177.11(12) . .
O2 C1 C2 C3 105.5(2) . .
O1 C1 C2 C3 -73.4(2) . .
O2 C1 C2 C7 -74.0(2) . .
O1 C1 C2 C7 107.1(2) . .
C7 C2 C3 C4 0.6(3) . .
C1 C2 C3 C4 -178.92(17) . .
C7 C2 C3 C8 -178.44(19) . .
C1 C2 C3 C8 2.1(3) . .
C2 C3 C4 C5 -1.3(3) . .
C8 C3 C4 C5 177.7(2) . .
C3 C4 C5 C6 1.3(3) . .
C3 C4 C5 C9 -176.1(2) . .
C4 C5 C6 C7 -0.6(3) . .
C9 C5 C6 C7 176.7(2) . .
C5 C6 C7 C2 -0.1(3) . .
C5 C6 C7 C10 -177.7(2) . .
C3 C2 C7 C6 0.1(3) . .
C1 C2 C7 C6 179.61(17) . .
C3 C2 C7 C10 177.76(19) . .
C1 C2 C7 C10 -2.7(3) . .
Mn1 O3 C11 O4 -170.56(11) . 7_544
Mn1 O3 C11 C12 11.5(2) . .
O4 C11 C12 C13 82.93(19) 7_544 .
O3 C11 C12 C13 -98.96(18) . .
O4 C11 C12 C17 -95.08(18) 7_544 .
O3 C11 C12 C17 83.03(19) . .
C17 C12 C13 C14 -3.0(2) . .
C11 C12 C13 C14 179.09(15) . .
C17 C12 C13 C18 175.29(16) . .
C11 C12 C13 C18 -2.7(2) . .
C12 C13 C14 C15 2.4(2) . .
C18 C13 C14 C15 -175.86(16) . .
C13 C14 C15 C16 0.0(3) . .
C13 C14 C15 C19 179.48(17) . .
C14 C15 C16 C17 -2.0(3) . .
C19 C15 C16 C17 178.51(18) . .
C15 C16 C17 C12 1.5(2) . .
C15 C16 C17 C20 -178.63(17) . .
C13 C12 C17 C16 1.1(2) . .
C11 C12 C17 C16 179.04(15) . .
C13 C12 C17 C20 -178.82(17) . .
C11 C12 C17 C20 -0.8(2) . .
C25 N1 C21 C22 0.7(2) . .
Mn1 N1 C21 C22 174.00(12) . .
N1 C21 C22 C23 -1.1(3) . .
C21 C22 C23 C24 1.3(3) . .
C22 C23 C24 C25 -1.2(3) . .
C22 C23 C24 C26 179.06(18) . .
C21 N1 C25 C24 -0.7(2) . .
Mn1 N1 C25 C24 -174.72(12) . .
C21 N1 C25 C29 176.96(14) . .
Mn1 N1 C25 C29 2.89(18) . .
C23 C24 C25 N1 0.9(2) . .
C26 C24 C25 N1 -179.36(16) . .
C23 C24 C25 C29 -176.69(15) . .
C26 C24 C25 C29 3.1(2) . .
C23 C24 C26 C27 177.26(18) . .
C25 C24 C26 C27 -2.5(3) . .
C24 C26 C27 C28 -0.1(3) . .
C26 C27 C28 C29 2.1(3) . .
C26 C27 C28 C30 -176.56(19) . .
C32 N2 C29 C28 1.4(2) . .
Mn1 N2 C29 C28 175.86(12) . .
C32 N2 C29 C25 -177.28(14) . .
Mn1 N2 C29 C25 -2.85(18) . .
C30 C28 C29 N2 -1.4(2) . .
C27 C28 C29 N2 179.82(15) . .
C30 C28 C29 C25 177.29(15) . .
C27 C28 C29 C25 -1.5(2) . .
N1 C25 C29 N2 0.0(2) . .
C24 C25 C29 N2 177.64(14) . .
N1 C25 C29 C28 -178.79(15) . .
C24 C25 C29 C28 -1.1(2) . .
C29 C28 C30 C31 0.1(3) . .
C27 C28 C30 C31 178.83(18) . .
C28 C30 C31 C32 1.1(3) . .
C29 N2 C32 C31 -0.2(2) . .
Mn1 N2 C32 C31 -173.85(12) . .
C30 C31 C32 N2 -1.1(3) . .
